GENERAL INFO
| Title: | imibenconazole_trans_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208562 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.727642 |
| Cl2 | C21 | 1.733163 |
| Cl3 | C24 | 1.730763 |
| S4 | C10 | 1.817434 |
| S4 | C11 | 1.752412 |
| N5 | C9 | 1.438072 |
| N5 | C18 | 1.337513 |
| N5 | N7 | 1.334607 |
| N6 | C15 | 1.385971 |
| N6 | C11 | 1.258024 |
| N7 | C25 | 1.307280 |
| N8 | C25 | 1.349759 |
| N8 | C18 | 1.308478 |
| C9 | C11 | 1.516879 |
| C9 | H26 | 1.090597 |
| C9 | H27 | 1.090088 |
| C10 | C12 | 1.500310 |
| C10 | H28 | 1.091917 |
| C10 | H29 | 1.089152 |
| C12 | C14 | 1.391651 |
| C12 | C13 | 1.390058 |
| C13 | C16 | 1.386985 |
| C13 | H30 | 1.082140 |
| C14 | C17 | 1.385360 |
| C14 | H31 | 1.083372 |
| C15 | C19 | 1.394708 |
| C15 | C20 | 1.394597 |
| C16 | C21 | 1.384885 |
| C16 | H32 | 1.081713 |
| C17 | C21 | 1.386687 |
| C17 | H33 | 1.081628 |
| C18 | H34 | 1.079487 |
| C19 | C22 | 1.384781 |
| C20 | C23 | 1.381744 |
| C20 | H35 | 1.082118 |
| C22 | C24 | 1.383438 |
| C22 | H36 | 1.081209 |
| C23 | C24 | 1.386067 |
| C23 | H37 | 1.081238 |
| C25 | H38 | 1.078637 |
Solvation input
| CPCM Dielectric | -0.02550590Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.53885710 | Eh |
| Nuclear Repulsion | 2794.40297926 | Eh |
| Electronic Energy | -5447.94183636 | Eh |
| One Electron Energy | -9204.58360652 | Eh |
| Two Electron Energy | 3756.64177016 | Eh |
| Potential Energy | -5300.76029488 | Eh |
| Kinetic Energy | 2647.22143778 | Eh |
| Virial Ratio | 2.00238643 | |
| Dispersion correction | -0.025935542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.68703 | 8.05342 | -1.63360 |
| y | 12.03793 | -10.31668 | 1.72124 |
| z | -3.39320 | 3.83040 | 0.43720 |
| μ [Debye] | 6.13331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5388571 | Eh |
| Final Single Point Energy | -2653.56479264 | |
| CPCM Dielectric | -0.0255059 | Eh |
| Nuclear Repulsion | 2794.40297926 | Eh |
| Dispersion correction | -0.025935542 | Eh |
Report data
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